5-benzyl-4-(furan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 253063
• Molecular Formular: C14H13N3OS
• Molecular Mass: 271.33752
• Monoisotopic Mass: 271.07793305
• SMILES: n1(c(nnc1S)Cc1ccccc1)Cc1occc1
• Canonical SMILES: Sc1nnc(n1Cc1ccco1)Cc1ccccc1
• InChI: InChI=1S/C14H13N3OS/c19-14-16-15-13(9-11-5-2-1-3-6-11)17(14)10-12-7-4-8-18-12/h1-8H,9-10H2,(H,16,19)
• InChIKey: KXLVXORPOHNALY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-4-(furan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-benzyl-4-(2-furylmethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD08691328
• PubChem SID: 164308973
• PubChem CID: 891086

CALCULATED PROPERTIES

• Acid pKa: 7.575253
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6338785
• LogD (pH = 7.4): 2.4261339
• Log P: 2.6375816
• Molar Refractivity: 77.7749 cm^3
• Polarizability: 28.905256 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.044

Product Information

• Purity: 95%